Compound Detail
CHEMBL4586277
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CC(C(=O)NCc1ccc(C(F)(F)F)cc1N1CCC(Cc2ccccc2)(N(C)C)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
Basic Information
| ChEMBL ID | CHEMBL4586277 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PDAXSLZUMLDCAK-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
634.7
MW (Da)
5.78
ALogP
5
HBA
2
HBD
81.8
PSA (Ų)
0.28
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.42
EC50 1 meas. best 8.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transient receptor potential cation channel subfamily V member 1 CHEMBL4794 | Ki | 8.42 | 8.42 | 3.8 | 1 |
| Transient receptor potential cation channel subfamily V member 1 CHEMBL4794 | EC50 | 8.09 | 8.09 | 8.2 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 6.37 | 6.37 | 428.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Transient receptor potential cation channel subfamily V member 1 | Ki | = | 3.79 | nM | 8.42 | Displacement of [3H]RTX from recombinant human TRPV1 expressed in CHO cells incu... | 31472474 |
| Transient receptor potential cation channel subfamily V member 1 | EC50 | = | 8.2 | nM | 8.09 | Antagonist activity at recombinant human TRPV1 expressed in CHO cells assessed a... | 31472474 |
| Mu-type opioid receptor | Ki | = | 428.0 | nM | 6.37 | Displacement of [3H]-DAMGO from full length human MOR expressed in chem5 cells i... | 31472474 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31472474 | 10.1016/j.ejmech.2019.111634 | Transient receptor potential cation channel subfamily V member 1 | 3 |
| 31472474 | 10.1016/j.ejmech.2019.111634 | Mu-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine